(E)-3-[2-(4-chlorobut-1-ynyl)phenyl]prop-2-enoic acid

C13H11ClO2 — CID 170468258

IUPAC(E)-3-[2-(4-chlorobut-1-ynyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccccc1C#CCCCl
InChIInChI=1S/C13H11ClO2/c14-10-4-3-7-11-5-1-2-6-12(11)8-9-13(15)16/h1-2,5-6,8-9H,4,10H2,(H,15,16)/b9-8+
InChIKeyWXYPYNNQMMDAFF-CMDGGOBGSA-N
MW234.68 g/mol
LogP2.76
Rot. Bonds3

About (E)-3-[2-(4-chlorobut-1-ynyl)phenyl]prop-2-enoic acid

(E)-3-[2-(4-chlorobut-1-ynyl)phenyl]prop-2-enoic acid (PubChem CID 170468258) has the molecular formula C13H11ClO2 and a molecular weight of 234.68 g/mol. Its IUPAC name is (E)-3-[2-(4-chlorobut-1-ynyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(4-chlorobut-1-ynyl)phenyl]prop-2-enoic acid
PubChem CID170468258
Molecular FormulaC13H11ClO2
Molecular Weight234.68 g/mol
Exact Mass234.04
IUPAC Name(E)-3-[2-(4-chlorobut-1-ynyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccccc1C#CCCCl
InChIInChI=1S/C13H11ClO2/c14-10-4-3-7-11-5-1-2-6-12(11)8-9-13(15)16/h1-2,5-6,8-9H,4,10H2,(H,15,16)/b9-8+
InChIKeyWXYPYNNQMMDAFF-CMDGGOBGSA-N
XLogP2.76
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.68
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-(2-oct-1-ynylphenyl)prop-2-enoic acid
CID 69252054
3-(2-non-1-ynylphenyl)prop-2-enoic acid
CID 76841458
(E)-3-[2-(3-cyanoprop-1-ynyl)phenyl]prop-2-enoic acid
CID 170475348
(E)-3-[5-(4-chlorobut-1-ynyl)-2-methoxyphenyl]prop-2-enoic acid
CID 170468623
(E)-3-[2-[4-(9H-fluoren-9-ylmethoxycarbonylamino)but-1-ynyl]phenyl]prop-2-enoic acid
CID 170461292
2-[2-(4-chlorobut-1-ynyl)phenoxy]acetic acid
CID 170468289
(E)-3-(2-chlorophenyl)prop-2-enoic acid
CID 700642
(Z)-3-(2-hydroxyphenyl)prop-2-enoic acid
CID 5280841
(E)-3-(2-bromophenyl)prop-2-enoic acid
CID 688321
(E)-3-(2-ethylphenyl)prop-2-enoic acid
CID 6198622
3-[2-(2-phenylethenyl)phenyl]prop-2-enoic acid
CID 70472676
4-[2-[(E)-2-carboxyethenyl]phenyl]but-3-enoic acid
CID 170484079

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(4-chlorobut-1-ynyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(4-chlorobut-1-ynyl)phenyl]prop-2-enoic acid (CID 170468258) is (E)-3-[2-(4-chlorobut-1-ynyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(4-chlorobut-1-ynyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(4-chlorobut-1-ynyl)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccccc1C#CCCCl.
What is the InChIKey of (E)-3-[2-(4-chlorobut-1-ynyl)phenyl]prop-2-enoic acid?
The InChIKey is WXYPYNNQMMDAFF-CMDGGOBGSA-N. The full InChI is InChI=1S/C13H11ClO2/c14-10-4-3-7-11-5-1-2-6-12(11)8-9-13(15)16/h1-2,5-6,8-9H,4,10H2,(H,15,16)/b9-8+.
What are the key properties of (E)-3-[2-(4-chlorobut-1-ynyl)phenyl]prop-2-enoic acid?
(E)-3-[2-(4-chlorobut-1-ynyl)phenyl]prop-2-enoic acid has a molecular weight of 234.68 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(4-chlorobut-1-ynyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 170468258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).